1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

C39H48FN7O2 — CID 172596636

About 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one

1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (PubChem CID 172596636) has the molecular formula C39H48FN7O2 and a molecular weight of 665.86 g/mol. Its IUPAC name is 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• PubChem CID: 172596636
• Molecular Formula: C39H48FN7O2
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.39
• IUPAC Name: 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
• SMILES: C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c2\1
• InChI: InChI=1S/C39H48FN7O2/c1-6-27-29(40)13-10-24-18-30(48)43-36(32(24)27)31-23(5)34-33(28(7-2)35(31)41-22(3)4)37(46-19-25-11-12-26(20-46)42-25)45-38(44-34)49-21-39-14-8-16-47(39)17-9-15-39/h7,10,13,18,22,25-26,42H,6,8-9,11-12,14-17,19-21H2,1-5H3,(H,43,48)/b28-7-,41-35+
• InChIKey: SZLICOQELIBHMZ-LGGFEOBBSA-N
• XLogP: 6.16
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The IUPAC name of 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one (CID 172596636) is 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one.

What is the SMILES notation for 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The canonical SMILES for 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is C/C=C1C(=N/C(C)C)\C(c2[nH]c(=O)cc3ccc(F)c(CC)c23)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4)c2\1.

What is the InChIKey of 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

The InChIKey is SZLICOQELIBHMZ-LGGFEOBBSA-N. The full InChI is InChI=1S/C39H48FN7O2/c1-6-27-29(40)13-10-24-18-30(48)43-36(32(24)27)31-23(5)34-33(28(7-2)35(31)41-22(3)4)37(46-19-25-11-12-26(20-46)42-25)45-38(44-34)49-21-39-14-8-16-47(39)17-9-15-39/h7,10,13,18,22,25-26,42H,6,8-9,11-12,14-17,19-21H2,1-5H3,(H,43,48)/b28-7-,41-35+.

What are the key properties of 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one?

1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one has a molecular weight of 665.86 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one is sourced from PubChem (CID 172596636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).